trans-(1R,3S)-3-ethenyl-2,2-difluorocyclopropane-1-carbaldehyde

C6H6F2O — CID 166560977

IUPACtrans-(1R,3S)-3-ethenyl-2,2-difluorocyclopropane-1-carbaldehyde
SMILESC=C[C@H]1[C@H](C=O)C1(F)F
InChIInChI=1S/C6H6F2O/c1-2-4-5(3-9)6(4,7)8/h2-5H,1H2/t4-,5-/m0/s1
InChIKeyJITVQMVNTKMJJZ-WHFBIAKZSA-N
MW132.11 g/mol
LogP1.25
Rot. Bonds2

About trans-(1R,3S)-3-ethenyl-2,2-difluorocyclopropane-1-carbaldehyde

trans-(1R,3S)-3-ethenyl-2,2-difluorocyclopropane-1-carbaldehyde (PubChem CID 166560977) has the molecular formula C6H6F2O and a molecular weight of 132.11 g/mol. Its IUPAC name is trans-(1R,3S)-3-ethenyl-2,2-difluorocyclopropane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(1R,3S)-3-ethenyl-2,2-difluorocyclopropane-1-carbaldehyde
PubChem CID166560977
Molecular FormulaC6H6F2O
Molecular Weight132.11 g/mol
Exact Mass132.04
IUPAC Nametrans-(1R,3S)-3-ethenyl-2,2-difluorocyclopropane-1-carbaldehyde
SMILESC=C[C@H]1[C@H](C=O)C1(F)F
InChIInChI=1S/C6H6F2O/c1-2-4-5(3-9)6(4,7)8/h2-5H,1H2/t4-,5-/m0/s1
InChIKeyJITVQMVNTKMJJZ-WHFBIAKZSA-N
XLogP1.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.11
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-ethenyl-2,2-difluorocyclopropane-1-carbaldehyde?
The IUPAC name of trans-(1R,3S)-3-ethenyl-2,2-difluorocyclopropane-1-carbaldehyde (CID 166560977) is trans-(1R,3S)-3-ethenyl-2,2-difluorocyclopropane-1-carbaldehyde.
What is the SMILES notation for trans-(1R,3S)-3-ethenyl-2,2-difluorocyclopropane-1-carbaldehyde?
The canonical SMILES for trans-(1R,3S)-3-ethenyl-2,2-difluorocyclopropane-1-carbaldehyde is C=C[C@H]1[C@H](C=O)C1(F)F.
What is the InChIKey of trans-(1R,3S)-3-ethenyl-2,2-difluorocyclopropane-1-carbaldehyde?
The InChIKey is JITVQMVNTKMJJZ-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H6F2O/c1-2-4-5(3-9)6(4,7)8/h2-5H,1H2/t4-,5-/m0/s1.
What are the key properties of trans-(1R,3S)-3-ethenyl-2,2-difluorocyclopropane-1-carbaldehyde?
trans-(1R,3S)-3-ethenyl-2,2-difluorocyclopropane-1-carbaldehyde has a molecular weight of 132.11 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-ethenyl-2,2-difluorocyclopropane-1-carbaldehyde is sourced from PubChem (CID 166560977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).